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51-44-5

3,4-二氯苯甲酸(51-44-5)红外图谱(IR2)

产品名称:3,4-二氯苯甲酸

CAS:51-44-5

分子式:C7H4Cl2O2

分子量: 191.01

InChI:InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

InChIKey: VPHHJAOJUJHJKD-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(Cl)C(Cl)=C1

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    Mass

    MS-NW-4797          
    3,4-dichlorobenzoic acid
    C7H4Cl2O2           (Mass of molecular ion:    190)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       2.2
          28.0       1.5
          36.0       2.6
          37.0       4.9
          38.0       2.4
          39.0       1.3
          44.0       1.2
          45.0       4.3
          49.0       2.7
          50.0       8.4
          51.0       2.6
          53.0       1.4
          54.5       3.3
          55.0       3.0
          55.5       1.3
          56.0       1.0
          61.0       1.9
          62.0       1.7
          63.0       3.9
          72.0       1.5
          72.5       2.4
          73.0       6.9
          73.5       1.5
          74.0      20.9
          75.0      19.8
          76.0       1.8
          81.0       2.1
          82.0       1.4
          84.0       5.8
          85.0       3.7
          86.0       2.2
          86.5       2.3
          87.0       1.5
          87.5       1.4
          99.0       6.5
         101.0       2.3
         108.0       1.5
         109.0      17.2
         110.0       6.5
         111.0      10.8
         112.0       2.3
         113.0       1.8
         144.0       1.6
         145.0      38.9
         146.0       4.1
         147.0      24.9
         148.0       2.4
         149.0       4.3
         162.0       3.0
         164.0       1.9
         173.0      98.8
         174.0       8.2
         175.0      64.1
         176.0       5.3
         177.0      10.6
         190.0     100.0
         191.0       7.9
         192.0      63.7
         193.0       5.4
         194.0      10.7
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H4 Cl2 O2 0.032 g : 0.5 ml DMSO-d6
    3,4-dichlorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.5 B 8.064 C 7.893 D 7.777

         Hz     ppm     Int.
    

       3223.85   8.067    851
       3222.14   8.063    943
       3160.60   7.909    464
       3158.46   7.904    482
       3155.90   7.897     24
       3152.05   7.888    642
       3150.13   7.883    724
       3147.57   7.876     21
       3146.50   7.874     21
       3111.88   7.787   1000
       3107.82   7.777     32
       3103.55   7.766    749
       3100.77   7.759     21
    

KBr disc

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nujol mull

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